3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

C20H20ClNO3S — CID 139257261

IUPAC3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2/C=C/CCCCl)cc1
InChIInChI=1S/C20H20ClNO3S/c1-15-10-12-16(13-11-15)26(24,25)22-19(9-3-2-6-14-21)17-7-4-5-8-18(17)20(22)23/h3-5,7-13,19H,2,6,14H2,1H3/b9-3+
InChIKeyCMZYOEHJGPEEMM-YCRREMRBSA-N
MW389.90 g/mol
LogP4.46
Rot. Bonds6

About 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (PubChem CID 139257261) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
PubChem CID139257261
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2/C=C/CCCCl)cc1
InChIInChI=1S/C20H20ClNO3S/c1-15-10-12-16(13-11-15)26(24,25)22-19(9-3-2-6-14-21)17-7-4-5-8-18(17)20(22)23/h3-5,7-13,19H,2,6,14H2,1H3/b9-3+
InChIKeyCMZYOEHJGPEEMM-YCRREMRBSA-N
XLogP4.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Clorexolone
CID 16473
4-[(1,3-Dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 323350
2-[(2-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 4801151
4-[(5-Methyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602412
4-[2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]benzenesulfonamide
CID 17774014
2-((4-Methylphenyl)sulfonyl)-1H-isoindole-1,3(2H)-dione
CID 214133
4-[2-(5-Methyl-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
CID 137644957
2-[5-[Benzyl(methyl)amino]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 145983191
N-cyclohexyl-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 2988983
1,1-Dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one
CID 7382250
N-cyclohexyl-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2330678
2-[3-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2457717

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (CID 139257261) is 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2/C=C/CCCCl)cc1.
What is the InChIKey of 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The InChIKey is CMZYOEHJGPEEMM-YCRREMRBSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-15-10-12-16(13-11-15)26(24,25)22-19(9-3-2-6-14-21)17-7-4-5-8-18(17)20(22)23/h3-5,7-13,19H,2,6,14H2,1H3/b9-3+.
What are the key properties of 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one has a molecular weight of 389.90 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-chloropent-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 139257261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).